[(2S,4S,6S)-2,4,6-trimethylnonyl] hydrogen sulfate
PubChem CID: 163036095
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| Topological Polar Surface Area | 72.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,4S,6S)-2,4,6-trimethylnonyl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C12H26O4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQQLXTPDBGDRPL-SRVKXCTJSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.421 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.305 |
| Compound Name | [(2S,4S,6S)-2,4,6-trimethylnonyl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4554985999999994 |
| Inchi | InChI=1S/C12H26O4S/c1-5-6-10(2)7-11(3)8-12(4)9-16-17(13,14)15/h10-12H,5-9H2,1-4H3,(H,13,14,15)/t10-,11-,12-/m0/s1 |
| Smiles | CCC[C@H](C)C[C@H](C)C[C@H](C)COS(=O)(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients